Public Member Functions
subroutine	update_pv_particle_set (gci, simpar, atomic_kind_set, particle_set, local_molecules, molecule_set, molecule_kind_set, local_particles, kin, pv_kin, virial, int_group)
	Overloaded routine to compute veps given the particles structure or a local copy of the velocity array.
subroutine	update_pv_velocity (gci, simpar, atomic_kind_set, vel, particle_set, local_molecules, molecule_set, molecule_kind_set, local_particles, kin, pv_kin, virial, int_group)
	Overloaded routine to compute kinetic virials given the particles structure or a local copy of the velocity array.

Detailed Description

Definition at line 91 of file integrator_utils.F.

Member Function/Subroutine Documentation

subroutine integrator_utils::update_pv::update_pv_particle_set	(	type(global_constraint_type), pointer	gci,
		type(simpar_type), intent(in)	simpar,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), intent(out)	kin,
		real(kind=dp), dimension(3, 3), intent(out)	pv_kin,
		type(virial_type), intent(inout)	virial,
		class(mp_comm_type), intent(in)	int_group )

Overloaded routine to compute veps given the particles structure or a local copy of the velocity array.

Parameters

Definition at line 794 of file integrator_utils.F.

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subroutine integrator_utils::update_pv::update_pv_velocity	(	type(global_constraint_type), pointer	gci,
		type(simpar_type), intent(in)	simpar,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		real(kind=dp), dimension(:, :), intent(inout)	vel,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		real(kind=dp), intent(out)	kin,
		real(kind=dp), dimension(:, :), intent(out)	pv_kin,
		type(virial_type), intent(inout)	virial,
		class(mp_comm_type), intent(in)	int_group )

Overloaded routine to compute kinetic virials given the particles structure or a local copy of the velocity array.

Parameters

Definition at line 868 of file integrator_utils.F.

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The documentation for this interface was generated from the following file: